ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7668091

Chemical ID:

7668091

Name [?]:

None

SMILES [?]:

CCCCN(c1ccc(cc1)C(=O)O)C(=S)Nc2ccccc2

InChi [?]:

InChI=1/C18H20N2O2S/c1-2-3-13-20(16-11-9-14(10-12-16)17(21)22)18(23)19-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3,(H,19,23)(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,3,21,20,22,19,23,8,10,7,11,4,9,18,6,12,15,17,5,13,14,16/E:(5,6)(7,8)(9,10)(11,12)(21,22)/rA:23nCCCCNCCCCCCCOOCSNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s5;d15;s15;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₂S
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	11.6869
Area:	550.058
Solvation:	-2.06457
Coulombic:	-49.2109

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.78
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value